Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation

Fitzner, Martin; Sosso, Gabriele C.; Pietrucci, Fabio; Pipolo, Silvio; Michaelides, Angelos

Type de document :

Article dans une revue scientifique

DOI :

10.1038/s41467-017-02300-x

URL permanente :

http://hdl.handle.net/20.500.12210/12803

Titre :

Pre-critical fluctuations and what they disclose about heterogeneous crystal nucleation

Auteur(s) :

Fitzner, Martin [Auteur]
Sosso, Gabriele C. [Auteur]
Pietrucci, Fabio [Auteur]
Pipolo, Silvio [Auteur]

Unité de Catalyse et Chimie du Solide - UMR 8181 [UCCS]
Michaelides, Angelos [Auteur]

Titre de la revue :

Nature communications

Numéro :

Pagination :

2257

Date de publication :

2017-12-22

Discipline(s) HAL :

Chimie/Chimie théorique et/ou physique

Résumé en anglais : [en]

Heterogeneous crystal nucleation is ubiquitous in nature and at the heart of many industrial applications. At the molecular scale, however, major gaps in understanding this phenomenon persist. Here we investigate through ...
Lire la suite >Heterogeneous crystal nucleation is ubiquitous in nature and at the heart of many industrial applications. At the molecular scale, however, major gaps in understanding this phenomenon persist. Here we investigate through molecular dynamics simulations how the formation of precritical crystalline clusters is connected to the kinetics of nucleation. Considering heterogeneous water freezing as a prototypical scenario of practical relevance, we find that precritical fluctuations connote which crystalline polymorph will form. The emergence of metastable phases can thus be promoted by templating crystal faces characteristic of specific polymorphs. As a consequence, heterogeneous classical nucleation theory cannot describe our simulation results, because the different substrates lead to the formation of different ice polytypes. We discuss how the issue of polymorphism needs to be incorporated into analysis and comparison of heterogeneous and homogeneous nucleation. Our results will help to interpret and analyze the growing number of experiments and simulations dealing with crystal polymorph selection.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

ENSCL
CNRS
Centrale Lille
Univ. Artois
Université de Lille

Collections :

Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Équipe(s) de recherche :

Modélisation et spectroscopies (MODSPEC)

Date de dépôt :

2019-09-25T14:37:48Z

Numéro de version	Lien	Date de modification
2	20.500.12210/12803	2024-02-29T13:34:52Z
1	20.500.12210/12803.1*	2019-09-25T14:37:48Z

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